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Computationally docked structures of congeneric ligands similar to BDBM21338. This Compound is an exact match to PDB HET ID NUP in crystal structure 2Q8Z, and this crystal structure was used to guide the docking calculations.
Protein 2Q8Z
Reference NUP, BDBM21338
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM21335 2Q8Z-results_21335.mol2 13.7294 26000
BDBM21337 2Q8Z-results_21337.mol2 14.6265 2000
BDBM21338 2Q8Z-results_21338.mol2 14.8742 2100
BDBM21339 2Q8Z-results_21339.mol2 13.8350 34100
BDBM21340 2Q8Z-results_21340.mol2 14.8983 1100;1000
BDBM50310540 2Q8Z-results_50310540.mol2 9.4662 >10000000
BDBM50398697 2Q8Z-results_50398697.mol2 8.9163 >1000000
BDBM50398698 2Q8Z-results_50398698.mol2 9.7999 22100
BDBM50398699 2Q8Z-results_50398699.mol2 13.8937 210000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of NUP from the 2Q8Z is used as reference for docking the others.
CSV file for this table; mol2 file for the ligands.
Docked with Surflex v2710. Full input and output files are here.